[gmx-users] Error when try obtain protein energies instead of system energies

Dallas Warren Dallas.Warren at monash.edu
Tue Nov 22 04:34:43 CET 2011

The error message is stating that your .trr file only has 390 atoms in it, where as the .tpr file has 20524.  Those need to match.

Where you have made the error, tried to see it, but with all the full paths in your command lines makes it difficult to see what the actually commands are.  Look at the step where you generated those two files, that is likely to be where the issue is.

Catch ya,

Dr. Dallas Warren
Medicinal Chemistry and Drug Action
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at monash.edu
+61 3 9903 9304
When the only tool you own is a hammer, every problem begins to resemble a nail.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20111122/6c83ccfb/attachment.html>

More information about the gromacs.org_gmx-users mailing list